CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01681 (1915)

Formula C₁₂H₆O₁₂

MW 342.17

InChIKey YDSWCNNOKPMOTP-SSYVXOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4

logP -0.1242

PSA 223.8

MR 68.1978

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.43885

PM7_Total_Energy_ev -5099.22942

PM7_Electronic_Energy_ev -34082.38728

PM7_Dipole_Debye 1.84562

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -2.352

PM7_COSMO_Area_square_ang 274.27

PM7_COSMO_Volue_cubic_ang 316.24

PM7_Electron_Affinity_ev 2.352

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -6.9925

PM7_Electronigativity_ev 6.9925

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 5.268296115720289

OPENEYE_Name benzene-1,2,3,4,5,6-hexacarboxylic acid

SMILES c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O

InChI 1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h13,15,17,19,21,23H

InChI_3D 1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,20,15,21,16,22,17,23,18,24/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,13,20,14,21,15,22,16,23,17,24,18/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/rA:30nCCCCCCCCCCCCOOOOOOOOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10;d11;d12;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-1.5,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7379,3.0001,0;2.5995,1.4976,0;.866,3.5104,0;.866,-1.5,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;.866,-2,0;-2.164,-1.2544,0;3.0322,.2444,0;-3.0333,1.7463,0;2.1717,3.2489,0;-.866,4.0104,0;

Duplicates DB01681

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.sdf

Formula	C₁₂H₆O₁₂
MW	342.17
InChIKey	YDSWCNNOKPMOTP-SSYVXOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4
logP	-0.1242
PSA	223.8
MR	68.1978
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.43885
PM7_Total_Energy_ev	-5099.22942
PM7_Electronic_Energy_ev	-34082.38728
PM7_Dipole_Debye	1.84562
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-2.352
PM7_COSMO_Area_square_ang	274.27
PM7_COSMO_Volue_cubic_ang	316.24
PM7_Electron_Affinity_ev	2.352
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-6.9925
PM7_Electronigativity_ev	6.9925
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	5.268296115720289
OPENEYE_Name	benzene-1,2,3,4,5,6-hexacarboxylic acid
SMILES	c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O
InChI	1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h13,15,17,19,21,23H
InChI_3D	1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,20,15,21,16,22,17,23,18,24/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,13,20,14,21,15,22,16,23,17,24,18/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/rA:30nCCCCCCCCCCCCOOOOOOOOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10;d11;d12;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-1.5,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7379,3.0001,0;2.5995,1.4976,0;.866,3.5104,0;.866,-1.5,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;.866,-2,0;-2.164,-1.2544,0;3.0322,.2444,0;-3.0333,1.7463,0;2.1717,3.2489,0;-.866,4.0104,0;
Duplicates	DB01681
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01681.sdf